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Search term: MLCQNZQXVSPVEE-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-Chloro-10-methyl-3,4-diazaphenoxazine | C11H8ClN3O

2-Chloro-10-methyl-3,4-diazaphenoxazine

  • Molecular FormulaC11H8ClN3O
  • Average mass233.654 Da
  • Monoisotopic mass233.035583 Da
  • ChemSpider ID2109755

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

27225-84-9 [RN]
2-Chloro-10-methyl-3,4-diazaphenoxazine
3-Chlor-5-methyl-5H-pyridazino[3,4-b][1,4]benzoxazin [German] [ACD/IUPAC Name]
3-Chloro-5-methyl-5H-pyridazino[3,4-b][1,4]benzoxazine [ACD/IUPAC Name]
3-Chloro-5-méthyl-5H-pyridazino[3,4-b][1,4]benzoxazine [French] [ACD/IUPAC Name]
5H-Pyridazino[3,4-b][1,4]benzoxazine, 3-chloro-5-methyl- [ACD/Index Name]
6-chloro-9-methyl-2-oxa-4,5,9-triazatricyclo[8.4.0.0³,?]tetradeca-1(10),3,5,7,11,13-hexaene
[27225-84-9] [RN]
3-Chloro-10-methyl-10H-9-oxa-1,2,10-triaza-anthracene
3-chloro-5-methyl-5H-benzo[b]pyridazino[4,3-e][1,4]oxazine
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-262/33341040 [DBID]
BAS 02828158 [DBID]
CBDivE_004982 [DBID]
EU-0000435 [DBID]
MFCD00552945 [DBID]
ZINC00236228 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 442.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.6±28.7 °C
Index of Refraction: 1.642
Molar Refractivity: 60.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 60.27
ACD/KOC (pH 5.5): 591.78
ACD/LogD (pH 7.4): 2.85
ACD/BCF (pH 7.4): 85.39
ACD/KOC (pH 7.4): 838.41
Polar Surface Area: 38 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 166.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  382.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-006  (Modified Grain method)
    Subcooled liquid VP: 2.18E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.68
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  169.16 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.051E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -4.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3805
   Biowin2 (Non-Linear Model)     :   0.0912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1633  (months      )
   Biowin4 (Primary Survey Model) :   3.1344  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1751
   Biowin6 (MITI Non-Linear Model):   0.0344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0197
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00291 Pa (2.18E-005 mm Hg)
  Log Koa (Koawin est  ): 7.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  6.5E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0359 
       Mackay model           :  0.0763 
       Octanol/air (Koa) model:  0.00052 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.9243 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0561 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  758.9
      Log Koc:  2.880 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.396 (BCF = 24.91)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1847  hours   (76.95 days)
    Half-Life from Model Lake : 2.028E+004  hours   (844.8 days)

 Removal In Wastewater Treatment:
    Total removal:               3.93  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0673          2.01         1000       
   Water     18.4            1.44e+003    1000       
   Soil      81.3            2.88e+003    1000       
   Sediment  0.246           1.3e+004     0          
     Persistence Time: 1.41e+003 hr

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